Crystallography Open Database

Information card for entry 7206400

7206399 << 7206400 >> 7206401

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Coordinates	7206400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Cl2 O3
Calculated formula	C22 H22 Cl2 O3
SMILES	O.c1(c(ccc(c1)C12CC3CC(CC(C1)(C3)c1cc(c(cc1)O)Cl)C2)O)Cl
Title of publication	Pseudopolymorphism of an adamantane-based bisphenol containing water molecules: a role of clathrate hydrates in hydrogen-bonded networks
Authors of publication	Tominaga, Masahide; Masu, Hyuma; Azumaya, Isao
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	17
Pages of publication	5299
a	7.6152 ± 0.0007 Å
b	9.7211 ± 0.0009 Å
c	13.3979 ± 0.0012 Å
α	73.869 ± 0.001°
β	84.374 ± 0.001°
γ	89.451 ± 0.001°
Cell volume	948.02 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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